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PUBCHEM-ZINC06247096

 MMsINC code: MMs03636776
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH2+]1CCC(CC)C1c1cccnc1
InChI:   InChI=1/C11H16N2/c1-2-9-5-7-13-11(9)10-4-3-6-12-8-10/h3-4,6,8-9,11,13H,2,5,7H2,1H3/p+1/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.11222  SlogP: 1.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180875  Sterimol/B1: 2.46407  Sterimol/B2: 3.46229  Sterimol/B3: 3.62878
  Sterimol/B4: 6.76274  Sterimol/L: 11.4591 
 
 Surface and Volume Properties
  Accessible surface: 397.312  Positive charged surface: 316.386  Negative charged surface: 80.9259  Volume: 196
  Hydrophobic surface: 313.314  Hydrophilic surface: 83.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03636775
PUBCHEM-ZINC06247096